Information card for entry 2242049

Structure parameters

• Chemical name: <i>N</i>-{4-(3-Chloro-4-fluoroanilino)-7-[(tetrahydrofuran-3-yl)oxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide‒acetonitrile‒water (2/1/8)
• Formula: C49 H59.5 Cl2 F2 N10.5 O10
• Calculated formula: C49 H59.5 Cl2 F2 N10.5 O10
• Title of publication: A new solvate of afatinib, a specific inhibitor of the ErbB family of tyrosine kinases
• Authors of publication: Zeller, Matthias; de Araujo, Gabriel Lima Barros; Parker, Trev; Singh Rai, Amrinder; Byrn, Stephen R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 417 - 422
• a: 26.2427 ± 0.0004 Å
• b: 26.2427 ± 0.0004 Å
• c: 15.1639 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10443.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 90
• Hermann-Mauguin space group symbol: P 4 21 2
• Hall space group symbol: P 4ab 2ab
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes